1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate

C33H30Cl2N6O4 — CID 158099731

IUPAC1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.CCc1nc(C(=O)OC)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C17H16ClN3O2.C16H14ClN3O2/c1-3-16-20-15(17(22)23-2)10-21(16)9-11-4-5-14-12(6-11)7-13(18)8-19-14;1-2-15-19-14(16(21)22)9-20(15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h4-8,10H,3,9H2,1-2H3;3-7,9H,2,8H2,1H3,(H,21,22)
InChIKeyFPCLURQURPHTNK-UHFFFAOYSA-N
MW645.55 g/mol
LogP6.88
Rot. Bonds8

About 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate

1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate (PubChem CID 158099731) has the molecular formula C33H30Cl2N6O4 and a molecular weight of 645.55 g/mol. Its IUPAC name is 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate.

Molecular Properties

Compound Name1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
PubChem CID158099731
Molecular FormulaC33H30Cl2N6O4
Molecular Weight645.55 g/mol
Exact Mass644.17
IUPAC Name1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate
SMILESCCc1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.CCc1nc(C(=O)OC)cn1Cc1ccc2ncc(Cl)cc2c1
InChIInChI=1S/C17H16ClN3O2.C16H14ClN3O2/c1-3-16-20-15(17(22)23-2)10-21(16)9-11-4-5-14-12(6-11)7-13(18)8-19-14;1-2-15-19-14(16(21)22)9-20(15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h4-8,10H,3,9H2,1-2H3;3-7,9H,2,8H2,1H3,(H,21,22)
InChIKeyFPCLURQURPHTNK-UHFFFAOYSA-N
XLogP6.88
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.55
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid
CID 158099732
2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylic acid;deuterioethane;methyl 2-carbamoyl-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxylate;tribromoborane
CID 159532083
1-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 135354693
benzyl 1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylate;1-[(3-chloroquinolin-6-yl)methyl]-2-isocyanoimidazole-4-carboxylic acid
CID 158081731
1-[(3-chloroquinolin-6-yl)methyl]-3-methoxypyrazole-4-carboxylic acid
CID 134178738
methyl 1-[(3-chloroquinolin-6-yl)methyl]pyrrolo[2,3-b]pyridine-3-carboxylate
CID 134177975
sodium;1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylic acid;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxylate;hydroxide
CID 157262145
methyl 2-[(3-chloroquinolin-6-yl)methyl]-5-methyltriazole-4-carboxylate
CID 134178625
3-amino-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid
CID 134177987
methyl 5-bromo-2-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 134177944
3-acetyl-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carboxylic acid;ethane
CID 145440952
lithium;1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-5-cyanopyrrolo[2,3-b]pyridine-3-carboxylate;hydroxide
CID 158577660

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate?
The IUPAC name of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate (CID 158099731) is 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate.
What is the SMILES notation for 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate?
The canonical SMILES for 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate is CCc1nc(C(=O)O)cn1Cc1ccc2ncc(Cl)cc2c1.CCc1nc(C(=O)OC)cn1Cc1ccc2ncc(Cl)cc2c1.
What is the InChIKey of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate?
The InChIKey is FPCLURQURPHTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2.C16H14ClN3O2/c1-3-16-20-15(17(22)23-2)10-21(16)9-11-4-5-14-12(6-11)7-13(18)8-19-14;1-2-15-19-14(16(21)22)9-20(15)8-10-3-4-13-11(5-10)6-12(17)7-18-13/h4-8,10H,3,9H2,1-2H3;3-7,9H,2,8H2,1H3,(H,21,22).
What are the key properties of 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate?
1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate has a molecular weight of 645.55 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylic acid;methyl 1-[(3-chloroquinolin-6-yl)methyl]-2-ethylimidazole-4-carboxylate is sourced from PubChem (CID 158099731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).